1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid

C17H23NO4 — CID 82216432

IUPAC1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)COc1ccc(C(O)CN2CCCC2C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-12(2)11-22-14-7-5-13(6-8-14)16(19)10-18-9-3-4-15(18)17(20)21/h5-8,15-16,19H,1,3-4,9-11H2,2H3,(H,20,21)
InChIKeyXUSFZSSCTILNJX-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.22
Rot. Bonds7

About 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid

1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 82216432) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID82216432
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)COc1ccc(C(O)CN2CCCC2C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-12(2)11-22-14-7-5-13(6-8-14)16(19)10-18-9-3-4-15(18)17(20)21/h5-8,15-16,19H,1,3-4,9-11H2,2H3,(H,20,21)
InChIKeyXUSFZSSCTILNJX-UHFFFAOYSA-N
XLogP2.22
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-acetamidophenyl)-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
CID 82216330
2-(4-methylpiperidin-1-yl)-1-[4-(2-methylprop-2-enoxy)phenyl]ethanol
CID 82216418
1-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
CID 82216732
1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 82215983
1-[2-(4-fluorophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 122036591
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
methyl 4-hydroxy-4-[4-(2-methylprop-2-enoxy)phenyl]butanoate
CID 82347062
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036587
1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 82214513
(2R)-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxylic acid
CID 122038316
(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid (CID 82216432) is 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid is C=C(C)COc1ccc(C(O)CN2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XUSFZSSCTILNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(2)11-22-14-7-5-13(6-8-14)16(19)10-18-9-3-4-15(18)17(20)21/h5-8,15-16,19H,1,3-4,9-11H2,2H3,(H,20,21).
What are the key properties of 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid?
1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82216432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).